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首页> 外文期刊>RSC Advances >Quantum chemical insights into regioselective hydrolysis of C60F36
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Quantum chemical insights into regioselective hydrolysis of C60F36

机译：关于C60F36区域选择性水解的量子化学见解

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The hydrolysis reaction of fluorinated C-60 to prepare fullerenols has been exposed by density functional theory for the first time. C60F36 was proved to hydrolyze via an S(N)2' mechanism rather than S(N)1 or S(N)2 mechanism, and it is revealed that the hydrolysis is a regioselective reaction which may stem from the charge population of C60F36. The two adjacent carbon atoms connected by an isolated double bond possess opposite reactivities, and these two atoms exhibit a strong competition with each other to be attacked by water molecules during the hydrolysis. Bond order analyses using Wiberg indexes indicate that such a hydrolysis should be a concerted yet asynchronous reaction. Hydrolysis of fluorinated C-60 can be considered as a method for fullerenol production via which structure-defined fullerenol will be obtained, and this method is greatly superior to traditional methods.
机译：密度泛函理论首次揭示了氟化C-60制备富勒烯醇的水解反应。 C60F36被证明是通过S（N）2'机理而不是S（N）1或S（N）2机理水解的，并且揭示了水解是一种区域选择性反应，它可能源于C60F36的电荷种群。通过隔离的双键连接的两个相邻碳原子具有相反的反应性，并且在水解过程中，这两个原子彼此之间表现出较强的竞争性，并受到水分子的攻击。使用Wiberg指数的键序分析表明，这种水解应该是协同而又异步的反应。氟化C-60的水解可以被认为是生产富勒烯醇的方法，通过该方法可以获得结构确定的富勒烯醇，并且该方法大大优于传统方法。

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